Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface

Albumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions on human serum albumin–hyaluronan/chondroitin-6-sulfate interactions examined using molecular docking followed by molecular dynamics simulations. We analyze chosen glycosaminoglycans binding by employing a conformational entropy approach. In addition, several protein–polymer complexes have been studied to check how the binding site and presence of ions influence affinity. The presence of divalent cations contributes to the decrease of conformational entropy near carboxyl and sulfate groups. This observation can indicate the higher affinity between glycosaminoglycans and albumin. Moreover, domains IIIA and IIIB of albumin have the highest affinity as those are two domains that show a positive net charge that allows for binding with negatively charged glycosaminoglycans. Finally, in discussion, we suggest some research path to find particular features that would carry information about the dynamics of the particular type of polymers or ions.     

Matlab编程实现求解基于振型叠加法的多自由度动力学系统的时域和频域响应

给出了求解多自由度动力学系统响应的M atlab程序,这些程序基于振型叠加法可用于求解由质量矩阵M和刚度矩阵K以及常见阻尼矩阵描述的线性离散系统的时域和频域解.对于无阻尼系统,用户可以选择数值解或符号解析解(以时间或频率表示),并利用复模态叠加法计算了阻尼系统的数值解.总结了模态叠加方法下动力学响应的求解,并在简短的M...     

Tracking the Electrocatalytic Activity of a Single Palladium Nanoparticle for the Hydrogen Evolution Reaction

The nanoparticle-based electrocatalysts’ performance is directly related to their working conditions. In general, a number of nanoparticles are uncontrollably fixed on a millimetre-sized electrode for electrochemical measurements. However, it is hard to reveal the maximum electrocatalytic activity owing to the aggregation and detachment of nanoparticles on the electrode surface. To solve this problem, here, we take the hydrogen evolution reaction (HER) catalyzed by palladium nanoparticles (Pd NPs) as a model system to track the electrocatalytic activity of single Pd NPs by stochastic collision electrochemistry and ensemble electrochemistry, respectively. Compared with the nanoparticle fixed working condition, Pd NPs in the nanoparticle diffused working condition results in a 2–5 orders magnitude enhancement of electrocatalytic activity for HER at various bias potential. Stochastic collision electrochemistry with high temporal resolution gives further insights into the accurate study of NPs’ electrocatalytic performance, enabling to dramatically enhance electrocatalytic efficiency.     

Combined Chemical Modification and Collision Induced Unfolding Using Native Ion Mobility-Mass Spectrometry Provides Insights into Protein Gas-Phase Structure

Native mass spectrometry is now an important tool in structural biology. Thus, the nature of higher protein structure in the vacuum of the mass spectrometer is an area of significant interest. One of the major goals in the study of gas-phase protein structure is to elucidate the stabilising role of interactions at the level of individual amino acid residues. A strategy combining protein chemical modification together with collision induced unfolding (CIU) was developed and employed to probe the structure of compact protein ions produced by native electrospray ionisation. Tractable chemical modification was used to alter the properties of amino acid residues, and ion mobility-mass spectrometry (IM-MS) utilised to monitor the extent of unfolding as a function of modification. From these data the importance of specific intramolecular interactions for the stability of compact gas-phase protein structure can be inferred. Using this approach, and aided by molecular dynamics simulations, an important stabilising interaction between K6 and H68 in the protein ubiquitin was identified, as was a contact between the N-terminus and E22 in a ubiquitin binding protein UBA2.     

Effect of thickness variations of lithium niobate on insulator waveguide on the frequency spectrum of spontaneous parametric down-conversion

We study the effect of waveguide thickness variations on the frequency spectrum of spontaneous parametric down-conversion in the periodically-poled lithium niobate on insulator (LNOI) waveguide. We analyze several variation models and our simulation results show that thickness variations in several nanometers can induce distinct effects on the central peak of the spectrum, such as narrowing, broadening, and splitting. We also prove that the effects of positive and negative variations can be canceled and thus lead to a variation-robust feature and an ultra-broad bandwidth. Our study may promote the development of on-chip photon sources in the LNOI platform, as well as opens up a way to engineer photon frequency state.     

介质的增益与损耗对高功率激光小尺度自聚焦的影响

由光束在非线性介质中传输所满足的近轴波方程,应用Bespalov Talanov（BT）理论,导出了光束在两种介质中传输时,小尺度不稳定增长所遵循的微分方程。通过对比分析介质的增益和损耗对高功率激光的小尺度自聚焦行为的不同影响,得出了截止频率、最快增长频率、纹波的积分指数增益等特性随各参量的变化,求得了最大和最小的纹波增长的距离,以及介质的增益和损耗特性对成丝距离的影响。     

电磁轨道发射器连续发射的滑动电接触

从滑动电接触电阻大小的角度,详细分析了在时序放电条件下,两颗重约为5 g的电枢,以速度为1 000 m/s,166 Hz连续发射试验。通过近似计算电流所流经轨道电阻及电枢体电阻所产生的温升,对滑动电接触电阻的影响。结果表明:连续发射运行模式下,受轨道表面温度上升的影响,第二发电枢的滑动接触电阻略高于第一发电枢的滑动接触电阻,表面滑动电接触性能受到温升的影响,在两连发的发射情况下,其影响虽不是很大,但多发高频连续发射就必须考虑热管理问题。      

测量行波管电子注的法拉第筒的热分析

利用ANSYS软件对测量行波管电子注截面的法拉第筒探头进行了热分析研究。分析了在单脉冲情况下,测量各种直径的不同脉冲功率密度的电子注、不同脉冲宽度对法拉第筒温度的影响,研究了测量不同功率密度的电子注可以使用的脉冲宽度。结果表明,仅法拉第筒上的注斑区域温度迅速上升,温度梯度较大,其它部分温度基本不变,为保证法拉第筒能够持续正常工作,在单脉冲情况下,对于功率密度大于5×106 W/cm2的电子注,需使用宽度小于0.5 μs的脉冲,最好是0.1 μs和0.2 μs的脉冲进行测量,与文献结果相符。测量一定功率密度的电子注,需选择合适的脉冲宽度。另外,考虑热量的累积效应,分析了脉冲重复频率对法拉第筒工作温度和散热情况的影响。结果表明,脉冲重复频率设为10~100 Hz是比较合适的。     

宽频带无源积分器的设计和实验

为获得宽频带的无源积分器,建立了考虑杂散参数的等效电路并进行了电路仿真。结果表明无源积分器的频响上限由杂散参数决定。对于相同结构的积分器,增大RC积分常数,会使杂散参数的影响加剧,导致积分器的高频响应变差。使用同轴结构可以减小电容的杂散电感,提高积分器的带宽。对制作的RC常数为10 μs的同轴式积分器进行了频响实验。实验结果表明：在偏差小于5％的范围内,同轴式积分器带宽为50 kHz～80 MHz。在D-dot电压探头线下标定实验和初级试验平台(PTS)单路样机激光触发开关输出电压测量中,使用该同轴积分器获取的测量波形没有波形畸变和高频干扰。     

石墨阴极用于重频长脉冲高功率微波产生的初步实验

选取两种不同成分的石墨材料（普通石墨和掺铜石墨）分别设计制作了用于电子显微镜实验的阴极样品和用于重频长脉冲高功率微波产生实验的阴极,并开展了初步实验研究。实验结果表明:掺铜石墨与普通石墨在微观结构方面存在明显不同,且掺铜石墨阴极在发射性能、微波脉冲宽度和微波脉冲后沿离散性等方面可能优于普通石墨阴极,但优势并不明显,还待在以后的实验中进一步验证。